N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride

C13H22ClFN2O2S — CID 119981313

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C13H21FN2O2S.ClH/c1-4-13(5-2,9-15)16-19(17,18)11-6-7-12(14)10(3)8-11;/h6-8,16H,4-5,9,15H2,1-3H3;1H
InChIKeyDXZIWEUNVQBYCI-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.35
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride (PubChem CID 119981313) has the molecular formula C13H22ClFN2O2S and a molecular weight of 324.85 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
PubChem CID119981313
Molecular FormulaC13H22ClFN2O2S
Molecular Weight324.85 g/mol
Exact Mass324.11
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C13H21FN2O2S.ClH/c1-4-13(5-2,9-15)16-19(17,18)11-6-7-12(14)10(3)8-11;/h6-8,16H,4-5,9,15H2,1-3H3;1H
InChIKeyDXZIWEUNVQBYCI-UHFFFAOYSA-N
XLogP2.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119981261
N-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide;hydrochloride
CID 120710325
N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide
CID 119981566
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-[3-(aminomethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 61124769

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride (CID 119981313) is N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(C)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride?
The InChIKey is DXZIWEUNVQBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S.ClH/c1-4-13(5-2,9-15)16-19(17,18)11-6-7-12(14)10(3)8-11;/h6-8,16H,4-5,9,15H2,1-3H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).